ACCESSION: MSBNK-Athens_Univ-AU256004
RECORD_TITLE: Metazachlor BH479-12; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2560

CH$NAME: Metazachlor BH479-12
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₃N₃O₅
CH$EXACT_MASS: 303.0855205
CH$SMILES: CC1=C(N(CN2C=CC=N2)C(=O)C(O)=O)C(=CC=C1)C(O)=O
CH$IUPAC: InChI=1S/C14H13N3O5/c1-9-4-2-5-10(13(19)20)11(9)17(12(18)14(21)22)8-16-7-3-6-15-16/h2-7H,8H2,1H3,(H,19,20)(H,21,22)
CH$LINK: CHEMSPIDER 71047188
CH$LINK: INCHIKEY DFJUHFNLKWOTIZ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:139291822

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.460 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 244.0628
MS$FOCUSED_ION: PRECURSOR_M/Z 304.0928
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-03dj-0900000000-81805e4042ba9aa1b00e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0636 C5H10O3+ 3 118.0624 9.45
  134.0595 C8H8NO+ 2 134.06 -4.33
  144.0424 C6H8O4+ 3 144.0417 4.57
  146.0584 C6H10O4+ 3 146.0574 7.09
  147.0619 C5[13]CH10O4+ 1 147.0613 4.14
  160.0375 C9H6NO2+ 3 160.0393 -11.53
  161.0403 C8[13]CH6NO2+ 1 161.0432 -17.84
  162.0539 C9H8NO2+ 3 162.055 -6.41
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  118.0636 364 67
  134.0595 1316 243
  144.0424 404 74
  146.0584 4340 802
  147.0619 504 93
  160.0375 5400 999
  161.0403 800 148
  162.0539 1648 304
//